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Congeneric ligands similar to WWV
Computationally docked structures of congeneric ligands similar to
BDBM50334361
. This Compound is an exact match to PDB HET ID
WWV
in crystal structure
3N3J
, and this crystal structure was used to guide the docking calculations.
Protein
3N3J
Reference
WWV
,
BDBM50334361
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM54376
3N3J-results_54376.mol2
4.4579
781
BDBM50334343
3N3J-results_50334343.mol2
4.2458
2200
BDBM50334345
3N3J-results_50334345.mol2
3.1508
65
BDBM50334346
3N3J-results_50334346.mol2
3.7013
2
BDBM50334348
3N3J-results_50334348.mol2
4.4280
10
BDBM50334353
3N3J-results_50334353.mol2
5.4049
1765
BDBM50334355
3N3J-results_50334355.mol2
4.6825
1290
BDBM50334357
3N3J-results_50334357.mol2
4.2285
1150
BDBM50334360
3N3J-results_50334360.mol2
3.2619
1060
BDBM50334362
3N3J-results_50334362.mol2
3.7273
5005
BDBM50334363
3N3J-results_50334363.mol2
3.8336
2485
BDBM50334365
3N3J-results_50334365.mol2
4.2527
9600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WWV from the 3N3J is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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